[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

C26H21N3O4 — CID 134047665

IUPAC[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Oc4ccc(N5CCCC5=O)cc4)cc3)o2)c1
InChIInChI=1S/C26H21N3O4/c1-17-4-2-5-20(16-17)25-28-27-24(33-25)18-7-9-19(10-8-18)26(31)32-22-13-11-21(12-14-22)29-15-3-6-23(29)30/h2,4-5,7-14,16H,3,6,15H2,1H3
InChIKeyYGYOOCXTVWYOTJ-UHFFFAOYSA-N
MW439.47 g/mol
LogP5.06
Rot. Bonds5

About [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate

[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 134047665) has the molecular formula C26H21N3O4 and a molecular weight of 439.47 g/mol. Its IUPAC name is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID134047665
Molecular FormulaC26H21N3O4
Molecular Weight439.47 g/mol
Exact Mass439.15
IUPAC Name[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCc1cccc(-c2nnc(-c3ccc(C(=O)Oc4ccc(N5CCCC5=O)cc4)cc3)o2)c1
InChIInChI=1S/C26H21N3O4/c1-17-4-2-5-20(16-17)25-28-27-24(33-25)18-7-9-19(10-8-18)26(31)32-22-13-11-21(12-14-22)29-15-3-6-23(29)30/h2,4-5,7-14,16H,3,6,15H2,1H3
InChIKeyYGYOOCXTVWYOTJ-UHFFFAOYSA-N
XLogP5.06
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.47
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 8581434
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-methyl-1,2-oxazole-3-carboxylate
CID 51218356
1-[4-(3-methylphenyl)phenyl]piperidin-2-one
CID 156557854
2-(3-methylphenoxy)ethyl 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7404577
[4-(2-oxopyrrolidin-1-yl)phenyl] furan-3-carboxylate
CID 34144593
1-[4-[2-[[5-(3-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]pyrrolidin-2-one
CID 8975056
[4-(2-oxopyrrolidin-1-yl)phenyl] 3-(2,2-dimethylpropanoylamino)benzoate
CID 35435866
[4-(2-oxopyrrolidin-1-yl)phenyl] 1,3-dimethyl-6-phenylpyrazolo[5,4-b]pyridine-4-carboxylate
CID 30042815
4-[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)phenyl]benzamide
CID 24608350
2-(3-methylphenoxy)-N-[(Z)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethylideneamino]acetamide
CID 8979018
[4-(2-oxopyrrolidin-1-yl)phenyl] 2H-chromene-3-carboxylate
CID 35545788
[4-(2-oxopyrrolidin-1-yl)phenyl] 5-fluoro-2-methylbenzoate
CID 33089114

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate (CID 134047665) is [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is Cc1cccc(-c2nnc(-c3ccc(C(=O)Oc4ccc(N5CCCC5=O)cc4)cc3)o2)c1.
What is the InChIKey of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is YGYOOCXTVWYOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N3O4/c1-17-4-2-5-20(16-17)25-28-27-24(33-25)18-7-9-19(10-8-18)26(31)32-22-13-11-21(12-14-22)29-15-3-6-23(29)30/h2,4-5,7-14,16H,3,6,15H2,1H3.
What are the key properties of [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate?
[4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 439.47 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopyrrolidin-1-yl)phenyl] 4-[5-(3-methylphenyl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 134047665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).